ChemSpider 2D Image | 4-(2-Methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C24H22N2O2

4-(2-Methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC24H22N2O2
  • Average mass370.444 Da
  • Monoisotopic mass370.168121 Da
  • ChemSpider ID2139791

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Quinolinecarbonitrile, 1,4,5,6,7,8-hexahydro-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl- [ACD/Index Name]
4-(2-Methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-(2-Méthoxyphényl)-2-méthyl-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-(2-Methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4-(2-Methoxy-phenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
4-(2-METHOXYPHENYL)-2-METHYL-5-OXO-7-PHENYL-4,6,7,8-TETRAHYDRO-1H-QUINOLINE-3-CARBONITRILE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00916026 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1174.81
ACD/KOC (pH 5.5): 5483.81
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1174.82
ACD/KOC (pH 7.4): 5483.83
Polar Surface Area: 62 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 299.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.19
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.536E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4082
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4031
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  2.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6855 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.763437 E-17 cm3/molecule-sec
      Half-Life =     0.148 Days (at 7E11 mol/cm3)
      Half-Life =      3.543 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+005
      Log Koc:  5.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.169E+010  hours   (2.154E+009 days)
    Half-Life from Model Lake : 5.639E+011  hours   (2.35E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.9e-005        1.03         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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